(2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

C35H44FN3O8 — CID 54128260

About (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

(2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (PubChem CID 54128260) has the molecular formula C35H44FN3O8 and a molecular weight of 653.75 g/mol. Its IUPAC name is (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• PubChem CID: 54128260
• Molecular Formula: C35H44FN3O8
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.31
• IUPAC Name: (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
• SMILES: CCCC(CCC)N(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCn1c(O)ccc1O)c1ccc(F)c(C)c1
• InChI: InChI=1S/C35H44FN3O8/c1-5-7-23(8-6-2)39(24-9-10-26(36)21(3)15-24)32(42)19-37-18-25(22-16-28(45-4)34-29(17-22)46-20-47-34)33(35(43)44)27(37)13-14-38-30(40)11-12-31(38)41/h9-12,15-17,23,25,27,33,40-41H,5-8,13-14,18-20H2,1-4H3,(H,43,44)/t25-,27+,33?/m1/s1
• InChIKey: NSMNIZRVCOPZGS-ONSWHRRZSA-N
• XLogP: 5.65
• TPSA: 133.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid (CID 54128260) is (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is CCCC(CCC)N(C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)C(C(=O)O)[C@@H]1CCn1c(O)ccc1O)c1ccc(F)c(C)c1.

What is the InChIKey of (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

The InChIKey is NSMNIZRVCOPZGS-ONSWHRRZSA-N. The full InChI is InChI=1S/C35H44FN3O8/c1-5-7-23(8-6-2)39(24-9-10-26(36)21(3)15-24)32(42)19-37-18-25(22-16-28(45-4)34-29(17-22)46-20-47-34)33(35(43)44)27(37)13-14-38-30(40)11-12-31(38)41/h9-12,15-17,23,25,27,33,40-41H,5-8,13-14,18-20H2,1-4H3,(H,43,44)/t25-,27+,33?/m1/s1.

What are the key properties of (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid?

(2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 653.75 g/mol, XLogP of 5.65, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-1-[2-(4-fluoro-N-heptan-4-yl-3-methylanilino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54128260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).